COMPOUND: C17654
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Entry
C17654 Compound
Name
beta-Phocaecholate;
beta-Phocaecholic acid;
(23R)-Hydroxychenodeoxycholate;
(3alpha,5beta,7alpha,23R)-3,7,23-Trihydroxycholan-24-oic acid
Formula
C24H40O5
Exact mass
408.2876
Mol weight
408.5714
Structure
Mol file
KCF file
DB search
Pathway
map00121
Secondary bile acid biosynthesis
Brite
Lipids [BR:
br08002
]
ST Sterol lipids
ST04 Bile acids and derivatives
ST0401 C24 bile acids, alcohols, and derivatives
C17654 beta-Phocaecholate
BRITE hierarchy
Other DBs
CAS:
105369-89-9
PubChem:
96023997
ChEBI:
81249
LIPIDMAPS:
LMST04010102
NIKKAJI:
J91.793A
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All DBs
KCF data
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ATOM 29
1 C1x C 23.9540 -24.5825
2 C1y C 23.9540 -25.9793
3 C1x C 25.1412 -26.6776
4 C1y C 26.3284 -25.9793
5 C1z C 26.3284 -24.5825
6 C1x C 25.1412 -23.9540
7 C1x C 27.5157 -26.6776
8 C1y C 28.6330 -25.9793
9 C1y C 28.6330 -24.5825
10 C1y C 27.5157 -23.9540
11 C1y C 29.8202 -23.9540
12 C1z C 29.8202 -22.5573
13 C1x C 28.6330 -21.8589
14 C1x C 27.5157 -22.5573
15 C1x C 32.1248 -23.9540
16 C1x C 32.1248 -22.5573
17 C1y C 31.0075 -21.8589
18 C1c C 31.0075 -20.5320
19 C1a C 29.5409 -19.4146
20 C1b C 32.1248 -19.8337
21 C1c C 33.3121 -20.5320
22 C6a C 34.4993 -19.8337
23 O6a O 35.6865 -20.5320
24 C1a C 26.3284 -23.2556
25 C1a C 29.8202 -21.2304
26 O1a O 22.8366 -26.6776
27 O6a O 34.4993 -18.5068
28 O1a O 29.8202 -26.6776
29 O1a O 33.3121 -21.9288
BOND 32
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 4 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 5 10 1
12 9 11 1
13 11 12 1
14 12 13 1
15 13 14 1
16 10 14 1
17 11 15 1
18 15 16 1
19 16 17 1
20 12 17 1
21 17 18 1
22 18 19 1 #Down
23 18 20 1
24 20 21 1
25 21 22 1
26 22 23 1
27 5 24 1 #Up
28 12 25 1 #Up
29 2 26 1 #Down
30 22 27 2
31 8 28 1 #Down
32 21 29 1 #Down
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